Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions Научная публикация
| Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Вых. Данные | Год: 2022, Том: 63, Номер: 11, Страницы: 1802-1810 Страниц : 9 DOI: 10.1134/s0022476622110105 | ||||
| Ключевые слова | aqueous solutions of alcohols, molecular dynamics simulation, force field parametrization, dipole moment, apparent molar volume, partial molar volume. | ||||
| Авторы |
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| Организации |
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Реферат:
We propose a simple method to modify force field parameters in the molecular dynamics simulation of aqueous solutions of alcohols at concentration changes. On the example of methanol, ethanol, 1- and 2-propanol the description of the experimental density of solutions is significantly improved as compared with the use of the
OPLS-AA standard force field. It is shown that to this end, it is enough to change charges on alcohol molecules linearly with the concentration. Bulk characteristics of solutions are calculated for the obtained models, and they are well consistent with the experimental ones. In particular, it is possible to quantitatively reproduce minima on the curves of apparent and partial molar volumes characteristic of considered alcohols in the region of low concentrations.
Библиографическая ссылка:
Nichiporenko V.A.
, Kadtsyn E.D.
, Medvedev N.N.
Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions
Journal of Structural Chemistry. 2022. V.63. N11. P.1802-1810. DOI: 10.1134/s0022476622110105 WOS Scopus CAPlusCA OpenAlex
Simple Method to Modify Force Fields for the Molecular Dynamics Simulation of Aqueous Alcohol Solutions
Journal of Structural Chemistry. 2022. V.63. N11. P.1802-1810. DOI: 10.1134/s0022476622110105 WOS Scopus CAPlusCA OpenAlex
Оригинальная:
Ничипоренко В.А.
, Кадцын Е.Д.
, Медведев Н.Н.
Простой способ модификации поля сил для молекулярно-динамического моделирования водно-спиртовых растворов
Журнал структурной химии. 2022. Т.63. №11. 101501 :1-9. DOI: 10.26902/JSC_id101501 OpenAlex
Простой способ модификации поля сил для молекулярно-динамического моделирования водно-спиртовых растворов
Журнал структурной химии. 2022. Т.63. №11. 101501 :1-9. DOI: 10.26902/JSC_id101501 OpenAlex
Даты:
| Поступила в редакцию: | 10 июл. 2022 г. |
| Принята к публикации: | 9 авг. 2022 г. |
| Опубликована в печати: | 1 нояб. 2022 г. |
| Опубликована online: | 7 дек. 2022 г. |
Идентификаторы БД:
| Web of science: | WOS:000895714200010 |
| Scopus: | 2-s2.0-85143524171 |
| Chemical Abstracts: | 2022:3062680 |
| Chemical Abstracts (print): | 181:224336 |
| OpenAlex: | W4311165404 |